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Compound Detail

CHEMBL13766

GUAIACOL
🧪 Phase III
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🧪 Phase III

Basic Information

ChEMBL ID CHEMBL13766
Name GUAIACOL
Phase Phase III
Structure Type MOL
InChI Key LHGVFZTZFXWLCP-UHFFFAOYSA-N

Known Names

(mu)-methoxyphenol Creodon FEMA NO. 2532 Guaiacol Guaiastil NSC-3815 O-guaiacol O-hydroxyanisole Pyroguaiac acid
2
Targets
7
Activities
3
Assay Types
0
PK Parameters
20
Publications
9
Known Names
1
Indications

Molecular Properties

124.1
MW (Da)
1.40
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C7H8O2
MW 124.14
Aromatic Rings 1
Heavy Atoms 9
NP-Likeness 0.50

Indications

Cough

Activity Summary

EC50 4 meas.
Ki 2 meas. best 5.53
IC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 5.53 5.53 2940.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 4.22 4.22 60200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 2940.0 nM 5.53 Inhibition of human erythrocyte CA2 esterase activity using 4-nitrophenyl acetat... 19231207
Carbonic anhydrase 1 Ki = 60200.0 nM 4.22 Inhibition of human erythrocyte CA1 esterase activity using 4-nitrophenyl acetat... 19231207

Literature References

PubMed DOI Target Context # Activities
3599019 10.1021/jm00390a002 No relevant target 6
- 10.1016/j.cropro.2012.09.015 Lasiodiplodia theobromae 5
- 10.1016/j.cropro.2012.09.015 Diplodia seriata 4
18020407 10.1021/jf071636d Trichoplusia ni 4
6802973 10.1021/jm00345a016 No relevant target 3
- 10.1016/j.cropro.2012.09.015 Botryosphaeria dothidea 3
- 10.1016/j.cropro.2012.09.015 Neofusicoccum ribis 3
30568753 10.1039/C8MD00436F Unchecked 3
6802973 10.1021/jm00345a016 Bacillus subtilis 2
25686593 10.1016/j.ejmech.2015.02.007 Nakaseomyces glabratus 2
25686593 10.1016/j.ejmech.2015.02.007 Candida albicans 2
25686593 10.1016/j.ejmech.2015.02.007 Candida tropicalis 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
16279782 10.1021/jm050567w L1210 2
21189019 10.1021/jm101266s Interstitial collagenase 1
21189019 10.1021/jm101266s 72 kDa type IV collagenase 1
21189019 10.1021/jm101266s Polyunsaturated fatty acid 5-lipoxygenase 1
21189019 10.1021/jm101266s Matrix metalloproteinase-9 1
38318365 10.1016/j.isci.2024.108907 Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 1
17768049 10.1016/j.bmcl.2007.07.058 Mus musculus 1

Data from ChEMBL 36 via Core Engine